2-[5-hydroxy-6-[[4-[[2-methoxy-5-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid

C43H35N9O14S4 — CID 136638492

IUPAC2-[5-hydroxy-6-[[4-[[2-methoxy-5-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
SMILESCOc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2C)c(C)cc1/N=N/c1cc(C)c(/N=N/c2c(S(=O)(=O)O)cc3cc(-n4nc5ccc6c(S(=O)(=O)O)cc(S(=O)(=O)O)cc6c5n4)ccc3c2O)cc1C
InChIInChI=1S/C43H35N9O14S4/c1-21-12-27(67(54,55)56)7-10-32(21)44-46-36-20-38(66-5)37(15-24(36)4)48-45-34-13-23(3)35(14-22(34)2)47-49-42-40(70(63,64)65)17-25-16-26(6-8-29(25)43(42)53)52-50-33-11-9-30-31(41(33)51-52)18-28(68(57,58)59)19-39(30)69(60,61)62/h6-20,53H,1-5H3,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)/b46-44+,48-45+,49-47+
InChIKeyJXPMVLBAYNPJSP-NQPUAECQSA-N
MW1030.07 g/mol
LogP9.91
Rot. Bonds12

About 2-[5-hydroxy-6-[[4-[[2-methoxy-5-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid

2-[5-hydroxy-6-[[4-[[2-methoxy-5-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid (PubChem CID 136638492) has the molecular formula C43H35N9O14S4 and a molecular weight of 1030.07 g/mol. Its IUPAC name is 2-[5-hydroxy-6-[[4-[[2-methoxy-5-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid.

Molecular Properties

Compound Name2-[5-hydroxy-6-[[4-[[2-methoxy-5-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
PubChem CID136638492
Molecular FormulaC43H35N9O14S4
Molecular Weight1030.07 g/mol
Exact Mass1029.12
IUPAC Name2-[5-hydroxy-6-[[4-[[2-methoxy-5-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
SMILESCOc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2C)c(C)cc1/N=N/c1cc(C)c(/N=N/c2c(S(=O)(=O)O)cc3cc(-n4nc5ccc6c(S(=O)(=O)O)cc(S(=O)(=O)O)cc6c5n4)ccc3c2O)cc1C
InChIInChI=1S/C43H35N9O14S4/c1-21-12-27(67(54,55)56)7-10-32(21)44-46-36-20-38(66-5)37(15-24(36)4)48-45-34-13-23(3)35(14-22(34)2)47-49-42-40(70(63,64)65)17-25-16-26(6-8-29(25)43(42)53)52-50-33-11-9-30-31(41(33)51-52)18-28(68(57,58)59)19-39(30)69(60,61)62/h6-20,53H,1-5H3,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)/b46-44+,48-45+,49-47+
InChIKeyJXPMVLBAYNPJSP-NQPUAECQSA-N
XLogP9.91
TPSA351.81 Ų
H-Bond Donors5
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001030.07
LogP ≤ 59.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[6-[[4-[[4-[(2,4-disulfophenyl)diazenyl]phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
CID 137200952
2-[6-[[4-[[4-[(5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]diazenyl]-2-hydroxy-5-methoxyphenyl]diazenyl]-5-methoxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
CID 137200964
2-[6-[[4-[[4-[[4-[(5-butoxy-7-sulfonaphthalen-2-yl)carbamoyl]-2-methoxyphenyl]diazenyl]-3-methylphenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
CID 144937707
2-[5-hydroxy-6-[[3-methyl-4-[[6-sulfo-4-[(2-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
CID 137492487
2-[6-[[4-[[2,5-dimethoxy-4-[[4-[[2-methoxy-4-[(5-propoxynaphthalen-2-yl)carbamoyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
CID 130264000
2-(6,8-disulfobenzo[e]benzotriazol-2-yl)-5-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid
CID 137104106
2-[[4-[[1-hydroxy-7-[[5-hydroxy-1-[5-hydroxy-7-sulfo-6-[(2-sulfophenyl)diazenyl]naphthalen-2-yl]-3-methylpyrazol-4-yl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-sulfobenzoic acid
CID 135995277
7-amino-4-hydroxy-3-[[4-[(4-hydroxy-2-methoxyphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137230687
4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 136606748
4-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 137200917
7-[[4-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 135965419
2-[6-[[2,5-dimethoxy-4-[[2-methoxy-4-[[8-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
CID 137194676

Frequently Asked Questions

What is the IUPAC name of 2-[5-hydroxy-6-[[4-[[2-methoxy-5-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid?
The IUPAC name of 2-[5-hydroxy-6-[[4-[[2-methoxy-5-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid (CID 136638492) is 2-[5-hydroxy-6-[[4-[[2-methoxy-5-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid.
What is the SMILES notation for 2-[5-hydroxy-6-[[4-[[2-methoxy-5-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid?
The canonical SMILES for 2-[5-hydroxy-6-[[4-[[2-methoxy-5-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid is COc1cc(/N=N/c2ccc(S(=O)(=O)O)cc2C)c(C)cc1/N=N/c1cc(C)c(/N=N/c2c(S(=O)(=O)O)cc3cc(-n4nc5ccc6c(S(=O)(=O)O)cc(S(=O)(=O)O)cc6c5n4)ccc3c2O)cc1C.
What is the InChIKey of 2-[5-hydroxy-6-[[4-[[2-methoxy-5-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid?
The InChIKey is JXPMVLBAYNPJSP-NQPUAECQSA-N. The full InChI is InChI=1S/C43H35N9O14S4/c1-21-12-27(67(54,55)56)7-10-32(21)44-46-36-20-38(66-5)37(15-24(36)4)48-45-34-13-23(3)35(14-22(34)2)47-49-42-40(70(63,64)65)17-25-16-26(6-8-29(25)43(42)53)52-50-33-11-9-30-31(41(33)51-52)18-28(68(57,58)59)19-39(30)69(60,61)62/h6-20,53H,1-5H3,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)/b46-44+,48-45+,49-47+.
What are the key properties of 2-[5-hydroxy-6-[[4-[[2-methoxy-5-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid?
2-[5-hydroxy-6-[[4-[[2-methoxy-5-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid has a molecular weight of 1030.07 g/mol, XLogP of 9.91, 12 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-hydroxy-6-[[4-[[2-methoxy-5-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid is sourced from PubChem (CID 136638492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).